First-Principles Elastic Constants for the hcp Transition Metals Fe, Co, and Re at High Pressure

TL;DR

This paper calculates the elastic constants of hcp transition metals Fe, Co, and Re at high pressures using first-principles methods, providing insights into their pressure-dependent elastic behavior and comparing with experimental data.

Contribution

It presents the first-principles calculations of elastic constants for hcp Fe, Co, and Re at high pressures, including spin-polarization effects and comparison with experiments.

Findings

Excellent agreement with experimental elastic constants for Co and Re near ambient conditions.

Discrepancies between calculated elastic moduli and high-pressure lattice strain measurements for Fe.

Stable magnetic states for Co (ferromagnetic) and Fe (antiferromagnetic at low pressure).

Abstract

The elastic constant tensors for the hcp phases of three transition metals (Co, Re, and Fe) are computed as functions of pressure using the Linearized Augmented Plane Wave method with both the local density and generalized gradient approximations. Spin-polarized states are found to be stable for Co (ferromagnetic) and Fe (antiferromagnetic at low pressure). The elastic constants of Co and Re are compared to experimental measurements near ambient conditions and excellent agreement is found. Recent measurements of the lattice strain in high pressure experiments when interpreted in terms of elastic constants for Re and Fe are inconsistent with the calculated moduli.